ACCESSION: MSBNK-LCSB-LU111203
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1112
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9910
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9909
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Trifloxystrobin
CH$NAME: methyl 2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19F3N2O4
CH$EXACT_MASS: 408.1297
CH$SMILES: CON=C(C(=O)OC)C1=CC=CC=C1CON=C(C)C1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3
CH$LINK: CAS
141517-21-7
CH$LINK: PUBCHEM
CID:213016
CH$LINK: INCHIKEY
ONCZDRURRATYFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
184716
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26481524.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000i-0900000000-685468afb03a1d39d8f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.08
66.0464 C5H6+ 1 66.0464 -0.61
71.0292 C4H4F+ 1 71.0292 0.45
74.0965 C4H12N+ 1 74.0964 0.41
79.0542 C6H7+ 2 79.0542 -0.35
89.0385 C7H5+ 2 89.0386 -0.37
90.0463 C7H6+ 2 90.0464 -0.69
91.0542 C7H7+ 2 91.0542 -0.07
95.0489 C6H7O+ 2 95.0491 -2.62
101.0197 C5H3F2+ 2 101.0197 -0.13
103.0543 C8H7+ 2 103.0542 0.4
104.0495 C7H6N+ 3 104.0495 0.02
104.0619 C8H8+ 2 104.0621 -1.4
105.0699 C8H9+ 2 105.0699 0.04
109.0648 C7H9O+ 2 109.0648 0.2
115.0542 C9H7+ 2 115.0542 0.19
116.0495 C8H6N+ 3 116.0495 -0.01
117.0573 C8H7N+ 3 117.0573 -0.37
118.0651 C8H8N+ 3 118.0651 -0.26
119.0492 C8H7O+ 2 119.0491 0.14
119.0604 C7H7N2+ 3 119.0604 -0.2
119.073 C8H9N+ 3 119.073 0.1
121.0259 C5H4F3+ 2 121.026 -0.52
128.0497 C9H6N+ 3 128.0495 1.43
130.0652 C9H8N+ 3 130.0651 0.39
131.073 C9H9N+ 3 131.073 0.06
132.0444 C8H6NO+ 2 132.0444 0.14
132.0808 C9H10N+ 3 132.0808 -0.15
133.0521 C8H7NO+ 2 133.0522 -0.87
134.06 C8H8NO+ 2 134.06 -0.39
143.0303 C7H5F2O+ 3 143.0303 0.21
143.0366 C9H5NO+ 2 143.0366 0.45
144.0444 C9H6NO+ 2 144.0444 0.25
145.0259 C7H4F3+ 2 145.026 -0.19
146.06 C9H8NO+ 2 146.06 -0.13
147.0678 C9H9NO+ 2 147.0679 -0.31
148.0392 C8H6NO2+ 2 148.0393 -0.54
148.0757 C9H10NO+ 2 148.0757 0.02
149.0472 C8H7NO2+ 2 149.0471 0.21
159.0421 C8H6F3+ 3 159.0416 2.99
161.0471 C9H7NO2+ 3 161.0471 0.05
162.0915 C10H12NO+ 3 162.0913 1.14
163.0365 C7H6F3O+ 2 163.0365 -0.23
173.0321 C7H4F3N2+ 2 173.0321 0.1
174.055 C10H8NO2+ 4 174.055 0.52
175.0629 C10H9NO2+ 4 175.0628 0.62
178.0862 C10H12NO2+ 4 178.0863 -0.53
180.0614 C4H11F3O4+ 4 180.0604 5.48
186.0525 C9H7F3N+ 3 186.0525 -0.02
191.0576 C10H9NO3+ 4 191.0577 -0.44
204.063 C9H9F3NO+ 4 204.0631 -0.31
206.0812 C11H12NO3+ 4 206.0812 0.03
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
65.0386 7053.6 1
66.0464 8084.9 1
71.0292 10623.5 1
74.0965 6743.6 1
79.0542 39404.7 6
89.0385 103082.4 16
90.0463 12363.2 2
91.0542 285594 46
95.0489 7952.4 1
101.0197 42741.2 6
103.0543 48379 7
104.0495 8086.6 1
104.0619 10076.1 1
105.0699 168121.1 27
109.0648 39174.2 6
115.0542 30050.5 4
116.0495 1518091.2 247
117.0573 324502.3 52
118.0651 327941.9 53
119.0492 117505.3 19
119.0604 15847.7 2
119.073 29972.1 4
121.0259 13050.5 2
128.0497 20922.4 3
130.0652 187578.8 30
131.073 1487221.9 242
132.0444 245276 40
132.0808 691841.7 112
133.0521 26613.9 4
134.06 377625.4 61
143.0303 56496.2 9
143.0366 15933.1 2
144.0444 20852.1 3
145.0259 1582218.1 258
146.06 1009071.9 164
147.0678 240263.8 39
148.0392 10475.4 1
148.0757 122311.3 19
149.0472 46300.7 7
159.0421 19275.8 3
161.0471 253916.5 41
162.0915 21106.2 3
163.0365 130794.3 21
173.0321 760319.4 124
174.055 48068.3 7
175.0629 102482.9 16
178.0862 64446.8 10
180.0614 7206.8 1
186.0525 6122026.5 999
191.0576 7582 1
204.063 6287.4 1
206.0812 364759.2 59
//
